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Geometry for CHNCH2 (2H-Azirine) 1A' CS

1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N

BLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8760 -0.1579 0.0000   -0.5957 -0.6614 0.0000
C2 0.0000 0.7472 0.0000   -0.4577 0.5907 0.0000
C3 0.6658 -0.5441 0.0000   0.8595 -0.0223 0.0000
H4 0.0469 1.8344 0.0000   -1.0864 1.4788 0.0000
H5 1.0451 -0.9739 0.9259   1.4226 -0.1298 0.9259
H6 1.0451 -0.9739 -0.9259   1.4226 -0.1298 -0.9259
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2596 1.5893 2.1957 2.2833 2.2833
C2 1.2596 1.4528 1.0881 2.2162 2.2162
C3 1.5893 1.4528 2.4576 1.0890 1.0890
H4 2.1957 1.0881 2.4576 3.1209 3.1209
H5 2.2833 2.2162 1.0890 3.1209 1.8518
H6 2.2833 2.2162 1.0890 3.1209 1.8518
Maximum atom distance is 3.1209Å between atoms H4 and H5.
picture of 2H-Azirine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 71.335 N1 C3 C2 48.665
C2 N1 C3 60.000 C2 C3 N1 48.665
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.411 N1 C3 H5 115.705
N1 C3 H6 115.705 C2 C3 H5 120.693
C2 C3 H6 120.693 C3 C2 H4 150.254
H5 C3 H6 116.474

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.